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CePr2Co

Alexandria ALEX

Alex-ID: agm005688299 · Space group: Pnma (#62)

Basic Information

Formula
CePr2Co
Alex-ID
agm005688299
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
447.24
ų
Cell a
6.5033
Å
Cell b
6.8897
Å
Cell c
9.9817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Co
Ce
4.00 · 25.0%
Pr
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-92.0822
eV
Raw total energy
-92.0822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
27.3807
Total magnetisation
-0.0093
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Pr CeCo

Computed at

2023-07-11 22:58:37.287154

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688299).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005688299
data_agm005688299
_cell_length_a     6.50329
_cell_length_b     6.88969
_cell_length_c     9.98173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       447.23809
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.66114 0.56033 0.25000 1.00000
  Ce2 Ce 0.83886 0.06033 0.25000 1.00000
  Ce3 Ce 0.33886 0.43967 0.75000 1.00000
  Ce4 Ce 0.16114 0.93967 0.75000 1.00000
  Pr1 Pr 0.17359 0.66278 0.06898 1.00000
  Pr2 Pr 0.32641 0.16278 0.43102 1.00000
  Pr3 Pr 0.82641 0.33722 0.56898 1.00000
  Pr4 Pr 0.67359 0.83722 0.93102 1.00000
  Pr5 Pr 0.82641 0.33722 0.93102 1.00000
  Pr6 Pr 0.67359 0.83722 0.56898 1.00000
  Pr7 Pr 0.17359 0.66278 0.43102 1.00000
  Pr8 Pr 0.32641 0.16278 0.06898 1.00000
  Co1 Co 0.99776 0.35247 0.25000 1.00000
  Co2 Co 0.50224 0.85247 0.25000 1.00000
  Co3 Co 0.00224 0.64753 0.75000 1.00000
  Co4 Co 0.49776 0.14753 0.75000 1.00000
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